5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid

C23H34N4O3 — CID 70163465

IUPAC5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid
SMILESC[C@]12C[C@H](CCCCC(=O)O)C3=C4CCC(=NNC=NN)C=C4CC[C@H]3[C@@H]1CCO2
InChIInChI=1S/C23H34N4O3/c1-23-13-16(4-2-3-5-21(28)29)22-18-9-7-17(27-26-14-25-24)12-15(18)6-8-19(22)20(23)10-11-30-23/h12,14,16,19-20H,2-11,13,24H2,1H3,(H,25,26)(H,28,29)/t16-,19-,20-,23-/m0/s1
InChIKeyPCCZJRLVZCEPIP-ZPDADZDASA-N
MW414.55 g/mol
LogP3.72
Rot. Bonds7

About 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid

5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid (PubChem CID 70163465) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid
PubChem CID70163465
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid
SMILESC[C@]12C[C@H](CCCCC(=O)O)C3=C4CCC(=NNC=NN)C=C4CC[C@H]3[C@@H]1CCO2
InChIInChI=1S/C23H34N4O3/c1-23-13-16(4-2-3-5-21(28)29)22-18-9-7-17(27-26-14-25-24)12-15(18)6-8-19(22)20(23)10-11-30-23/h12,14,16,19-20H,2-11,13,24H2,1H3,(H,25,26)(H,28,29)/t16-,19-,20-,23-/m0/s1
InChIKeyPCCZJRLVZCEPIP-ZPDADZDASA-N
XLogP3.72
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid (CID 70163465) is 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid is C[C@]12C[C@H](CCCCC(=O)O)C3=C4CCC(=NNC=NN)C=C4CC[C@H]3[C@@H]1CCO2.
What is the InChIKey of 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid?
The InChIKey is PCCZJRLVZCEPIP-ZPDADZDASA-N. The full InChI is InChI=1S/C23H34N4O3/c1-23-13-16(4-2-3-5-21(28)29)22-18-9-7-17(27-26-14-25-24)12-15(18)6-8-19(22)20(23)10-11-30-23/h12,14,16,19-20H,2-11,13,24H2,1H3,(H,25,26)(H,28,29)/t16-,19-,20-,23-/m0/s1.
What are the key properties of 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid?
5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid has a molecular weight of 414.55 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,3bS,10S,11aS)-7-(methanehydrazonoylhydrazinylidene)-11a-methyl-2,3,3a,3b,4,5,8,9,10,11-decahydronaphtho[2,1-e][1]benzofuran-10-yl]pentanoic acid is sourced from PubChem (CID 70163465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).